2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

C22H25N3O5S2 — CID 55847875

IUPAC2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCOc1ccccc1OCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
InChIInChI=1S/C22H25N3O5S2/c1-28-19-10-3-4-11-20(19)29-14-15-31-22-24-23-21(30-22)17-8-7-9-18(16-17)32(26,27)25-12-5-2-6-13-25/h3-4,7-11,16H,2,5-6,12-15H2,1H3
InChIKeySBSLWBYDVROQBY-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.09
Rot. Bonds9

About 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (PubChem CID 55847875) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
PubChem CID55847875
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Name2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCOc1ccccc1OCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
InChIInChI=1S/C22H25N3O5S2/c1-28-19-10-3-4-11-20(19)29-14-15-31-22-24-23-21(30-22)17-8-7-9-18(16-17)32(26,27)25-12-5-2-6-13-25/h3-4,7-11,16H,2,5-6,12-15H2,1H3
InChIKeySBSLWBYDVROQBY-UHFFFAOYSA-N
XLogP4.09
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 9406828
4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 30048334
1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
CID 2120514
2-phenyl-5-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 2079865
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 16564937
N-carbamoyl-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16537208
N-(2-ethylphenyl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16537240
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 4821264
(3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2341625
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2107463
4-[3-[5-(3-phenylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 4880490
N-cyclohexyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4019760

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (CID 55847875) is 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is COc1ccccc1OCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1.
What is the InChIKey of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The InChIKey is SBSLWBYDVROQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-28-19-10-3-4-11-20(19)29-14-15-31-22-24-23-21(30-22)17-8-7-9-18(16-17)32(26,27)25-12-5-2-6-13-25/h3-4,7-11,16H,2,5-6,12-15H2,1H3.
What are the key properties of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole has a molecular weight of 475.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 55847875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).